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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:47:23 UTC
Update Date2025-03-25 00:49:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02172482
Frequency0.5
Structure
Chemical FormulaC23H30N4O6
Molecular Mass458.2165
SMILESCCC1=C(C)C(=O)NC1Cc1[nH]c(C=C2N=C(O)C(CCC(=O)O)N2)c(CCC(=O)O)c1C
InChI KeyMZLLKRBAMXOTFY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass dicarboxylic acids and derivatives
Direct Parent dicarboxylic acids and derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • amino acids
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • cyclic carboximidic acids
  • dialkylamines
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • imidazolines
  • lactams
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • pyrroles
  • pyrrolines
  • secondary carboxylic acid amides
    • Substituents
  • carbonyl group
  • lactam
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • amino acid or derivatives
  • amino acid
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • organoheterocyclic compound
  • secondary aliphatic amine
  • azacycle
  • heteroaromatic compound
  • organic 1,3-dipolar compound
  • secondary amine
  • carboxamide group
  • secondary carboxylic acid amide
  • organic oxygen compound
  • pyrroline
  • imidazoline
  • pyrrole
  • dicarboxylic acid or derivatives
  • 3-imidazoline
  • hydrocarbon derivative
  • organic nitrogen compound
  • cyclic carboximidic acid
  • organooxygen compound
  • amine